CID 88539519

C19H23BrN2OS — CID 88539519

IUPAC—
SMILESCCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)C(=S)N1
InChIInChI=1S/C19H23BrN2OS/c1-3-23-15-6-8-18(9-7-15)11-13-4-5-14(20)10-16(13)19(18)21-12(2)17(24)22-19/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,22,24)
InChIKeyQWBNLHLOKYPYKK-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.51
Rot. Bonds2

About CID 88539519

CID 88539519 (PubChem CID 88539519) has the molecular formula C19H23BrN2OS and a molecular weight of 407.38 g/mol.

Molecular Properties

Compound NameCID 88539519
PubChem CID88539519
Molecular FormulaC19H23BrN2OS
Molecular Weight407.38 g/mol
Exact Mass406.07
IUPAC Name—
SMILESCCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)C(=S)N1
InChIInChI=1S/C19H23BrN2OS/c1-3-23-15-6-8-18(9-7-15)11-13-4-5-14(20)10-16(13)19(18)21-12(2)17(24)22-19/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,22,24)
InChIKeyQWBNLHLOKYPYKK-UHFFFAOYSA-N
XLogP4.51
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88539519?
The IUPAC name of CID 88539519 (CID 88539519) is not available.
What is the SMILES notation for CID 88539519?
The canonical SMILES for CID 88539519 is CCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)C(=S)N1.
What is the InChIKey of CID 88539519?
The InChIKey is QWBNLHLOKYPYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2OS/c1-3-23-15-6-8-18(9-7-15)11-13-4-5-14(20)10-16(13)19(18)21-12(2)17(24)22-19/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,22,24).
What are the key properties of CID 88539519?
CID 88539519 has a molecular weight of 407.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88539519 is sourced from PubChem (CID 88539519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).